[4-[(1-oxidopyridin-1-ium-3-yl)methoxycarbonylamino]cyclohexyl]methyl pyrrolidine-1-carboxylate

C19H27N3O5 — CID 56952392

IUPAC[4-[(1-oxidopyridin-1-ium-3-yl)methoxycarbonylamino]cyclohexyl]methyl pyrrolidine-1-carboxylate
SMILESO=C(NC1CCC(COC(=O)N2CCCC2)CC1)OCc1ccc[n+]([O-])c1
InChIInChI=1S/C19H27N3O5/c23-18(26-14-16-4-3-11-22(25)12-16)20-17-7-5-15(6-8-17)13-27-19(24)21-9-1-2-10-21/h3-4,11-12,15,17H,1-2,5-10,13-14H2,(H,20,23)
InChIKeyJMFSZVCFAPVNMC-UHFFFAOYSA-N
MW377.44 g/mol
LogP2.34
Rot. Bonds5

About [4-[(1-oxidopyridin-1-ium-3-yl)methoxycarbonylamino]cyclohexyl]methyl pyrrolidine-1-carboxylate

[4-[(1-oxidopyridin-1-ium-3-yl)methoxycarbonylamino]cyclohexyl]methyl pyrrolidine-1-carboxylate (PubChem CID 56952392) has the molecular formula C19H27N3O5 and a molecular weight of 377.44 g/mol. Its IUPAC name is [4-[(1-oxidopyridin-1-ium-3-yl)methoxycarbonylamino]cyclohexyl]methyl pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[4-[(1-oxidopyridin-1-ium-3-yl)methoxycarbonylamino]cyclohexyl]methyl pyrrolidine-1-carboxylate
PubChem CID56952392
Molecular FormulaC19H27N3O5
Molecular Weight377.44 g/mol
Exact Mass377.20
IUPAC Name[4-[(1-oxidopyridin-1-ium-3-yl)methoxycarbonylamino]cyclohexyl]methyl pyrrolidine-1-carboxylate
SMILESO=C(NC1CCC(COC(=O)N2CCCC2)CC1)OCc1ccc[n+]([O-])c1
InChIInChI=1S/C19H27N3O5/c23-18(26-14-16-4-3-11-22(25)12-16)20-17-7-5-15(6-8-17)13-27-19(24)21-9-1-2-10-21/h3-4,11-12,15,17H,1-2,5-10,13-14H2,(H,20,23)
InChIKeyJMFSZVCFAPVNMC-UHFFFAOYSA-N
XLogP2.34
TPSA94.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[4-[(1-hydroxypyridin-1-ium-4-yl)methoxycarbonylamino]cyclohexyl]methyl pyrrolidine-1-carboxylate
CID 66837943
[4-[(6-chloro-2-pyridinyl)methoxycarbonylamino]cyclohexyl]methyl pyrrolidine-1-carboxylate
CID 56952294
benzyl N-[4-[[4-(phenylmethoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate
CID 10345017
benzyl (4S)-4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]azepane-1-carboxylate
CID 59142710
cyclohexylmethyl pyrrolidine-1-carboxylate
CID 85230627
[4-(phenylmethoxycarbonylamino)cyclohexyl]methylazanium
CID 86306720
benzyl N-cyclobutylcarbamate;carbonic acid
CID 66730699
benzyl 4-(cyclopentylcarbamoyl)-1,4-diazepane-1-carboxylate
CID 110811707
benzyl N-(4-propylcyclohexyl)carbamate
CID 130580975
benzyl N-[4-(3-oxoprop-2-enyl)cyclohexyl]carbamate
CID 87766641
benzyl N-[1-(2-chloroacetyl)azepan-4-yl]carbamate
CID 156713841
benzyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 142005504

Frequently Asked Questions

What is the IUPAC name of [4-[(1-oxidopyridin-1-ium-3-yl)methoxycarbonylamino]cyclohexyl]methyl pyrrolidine-1-carboxylate?
The IUPAC name of [4-[(1-oxidopyridin-1-ium-3-yl)methoxycarbonylamino]cyclohexyl]methyl pyrrolidine-1-carboxylate (CID 56952392) is [4-[(1-oxidopyridin-1-ium-3-yl)methoxycarbonylamino]cyclohexyl]methyl pyrrolidine-1-carboxylate.
What is the SMILES notation for [4-[(1-oxidopyridin-1-ium-3-yl)methoxycarbonylamino]cyclohexyl]methyl pyrrolidine-1-carboxylate?
The canonical SMILES for [4-[(1-oxidopyridin-1-ium-3-yl)methoxycarbonylamino]cyclohexyl]methyl pyrrolidine-1-carboxylate is O=C(NC1CCC(COC(=O)N2CCCC2)CC1)OCc1ccc[n+]([O-])c1.
What is the InChIKey of [4-[(1-oxidopyridin-1-ium-3-yl)methoxycarbonylamino]cyclohexyl]methyl pyrrolidine-1-carboxylate?
The InChIKey is JMFSZVCFAPVNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O5/c23-18(26-14-16-4-3-11-22(25)12-16)20-17-7-5-15(6-8-17)13-27-19(24)21-9-1-2-10-21/h3-4,11-12,15,17H,1-2,5-10,13-14H2,(H,20,23).
What are the key properties of [4-[(1-oxidopyridin-1-ium-3-yl)methoxycarbonylamino]cyclohexyl]methyl pyrrolidine-1-carboxylate?
[4-[(1-oxidopyridin-1-ium-3-yl)methoxycarbonylamino]cyclohexyl]methyl pyrrolidine-1-carboxylate has a molecular weight of 377.44 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1-oxidopyridin-1-ium-3-yl)methoxycarbonylamino]cyclohexyl]methyl pyrrolidine-1-carboxylate is sourced from PubChem (CID 56952392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).